Skip to the page
Research notebook / A. Flores
folio 03
on the workbench

Projects.

Molecules as graphs, strings, fingerprints, clusters, and maps.

Cheminformatics is where chemistry becomes computable: molecules as graphs, strings, fingerprints, clusters, and maps. These projects make large chemical spaces easier to search, draw, and understand.

The archive

3 entries
01

Chelombus. A search map for 9.6 billion possible drug-like molecules.

Published · J. Chem. Inf. Model. 2026

Python, Numba, Triton

02

TMAP 2.0. Interactive maps for datasets too large to understand as tables.

Manuscript in preparation, 2026

Python, Numba, C++ (OGDF, pybind11)

03

SmilesDrawer. It turns molecular text strings into clean drawings in the browser.

Reymond Group · ~26k npm/week

TypeScript, JavaScript, SVG